Materials Data on LiMoN2 by Materials Project
LiMoN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with nine equivalent MoN6 pentagonal pyramids, edges with six equivalent LiN6 octahedra, edges with three equivalent MoN6 pentagonal pyramids, and a faceface with one MoN6 pentagonal pyramid. There are three shorter (2.15 Å) and three longer (2.27 Å) Li–N bond lengths. Mo5+ is bonded to six N3- atoms to form distorted MoN6 pentagonal pyramids that share corners with nine equivalent LiN6 octahedra, edges with three equivalent LiN6 octahedra, edges with six equivalent MoN6 pentagonal pyramids, and a faceface with one LiN6 octahedra. The corner-sharing octahedra tilt angles range from 2–46°. There are three shorter (2.08 Å) and three longer (2.09 Å) Mo–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture of distorted edge, face, and corner-sharing NLi3Mo3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–48°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture of edge, face, and corner-sharing NLi3Mo3 octahedra.